Allen-Tildesley / dataLinks
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
☆15Updated 7 years ago
Alternatives and similar repositories for data
Users that are interested in data are comparing it to the libraries listed below
Sorting:
- ☆45Updated 5 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated 3 weeks ago
- Tracking citations of atomistic simulation engines☆24Updated this week
- ☆30Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 9 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated last year
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- Personal functions for making Pyplot Python figures☆18Updated 11 months ago
- GROMACS input files☆19Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆44Updated last week
- Convert files from the ATB repository to LAMMPS format☆22Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- ☆15Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- CmuMD implementation for PLUMED2☆18Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- ☆18Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆26Updated this week
- ☆23Updated 2 years ago
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago